PC-Compounds ::= { { id { id cid 12263095 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 4, 5, 9, 3, 10, 11, 6, 12, 13, 7, 14, 15, 16, 17, 18, 8, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 5, bottom 4, below 9, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -11237, 10, -4 }, { 1875, 10, -4 }, { 14531, 10, -4 }, { -2318, 10, -3 }, { -12068, 10, -4 }, { 27116, 10, -4 }, { -36746, 10, -4 }, { 39709, 10, -4 }, { -1147, 10, -3 }, { 2125, 10, -4 }, { 1946, 10, -4 }, { 14856, 10, -4 }, { 14514, 10, -4 }, { -22978, 10, -4 }, { -22175, 10, -4 }, { -4138, 10, -4 }, { -11323, 10, -4 }, { -21465, 10, -4 }, { 26696, 10, -4 }, { 27631, 10, -4 }, { -37059, 10, -4 }, { -44593, 10, -4 }, { -39197, 10, -4 }, { 39667, 10, -4 }, { 40594, 10, -4 }, { 48576, 10, -4 } }, y { { -1155, 10, -4 }, { 5838, 10, -4 }, { -1679, 10, -4 }, { 7433, 10, -4 }, { -15427, 10, -4 }, { 5354, 10, -4 }, { 1885, 10, -4 }, { -2249, 10, -4 }, { -1727, 10, -4 }, { 15929, 10, -4 }, { 708, 10, -3 }, { -2484, 10, -4 }, { -11851, 10, -4 }, { 8554, 10, -4 }, { 1751, 10, -3 }, { -21784, 10, -4 }, { -15508, 10, -4 }, { -20278, 10, -4 }, { 6285, 10, -4 }, { 15504, 10, -4 }, { -208, 10, -4 }, { 9184, 10, -4 }, { -7281, 10, -4 }, { -12331, 10, -4 }, { -3119, 10, -4 }, { 2975, 10, -4 } }, z { { -2655, 10, -4 }, { 1561, 10, -4 }, { -2687, 10, -4 }, { 2015, 10, -4 }, { 2847, 10, -4 }, { 2435, 10, -4 }, { -2105, 10, -4 }, { -1411, 10, -4 }, { -13616, 10, -4 }, { -2749, 10, -4 }, { 1247, 10, -3 }, { -13616, 10, -4 }, { 1353, 10, -4 }, { 12926, 10, -4 }, { -2208, 10, -4 }, { -1192, 10, -4 }, { 13772, 10, -4 }, { 49, 10, -4 }, { 13351, 10, -4 }, { -1673, 10, -4 }, { -12843, 10, -4 }, { 144, 10, -4 }, { 3334, 10, -4 }, { 2854, 10, -4 }, { -12288, 10, -4 }, { 2313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00BB1EB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 16682, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20343, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 14908180845767221017", "12932764 1 17023170661313068132", "14325111 11 18410855434611624069", "14390081 3 18202280303362537672", "15310529 11 16009018463086097248", "190213 19 17240204330745102820", "20201158 50 18202568362835290958", "20645464 45 18343310261900453343", "20719005 15 18413388739271592798", "21293036 1 18411415111916036493", "23235685 24 18411132528478989279", "23402539 116 18201992214579328973", "3248919 1 14261079826112612140", "366044 4 18410009927566238755", "528862 383 17386555856636626819", "5460574 1 8862942779447509597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16464, 10, -2 }, { 647, 10, -2 }, { 108, 10, -2 }, { 67, 10, -2 }, { 255, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 }, { 33, 10, -2 }, { -4, 10, -1 }, { -11, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 285454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 16, 3, 7, 23, 14, 15, 10, 13, 8, 21, 12, 11, 4, 9, 5, 18, 22, 20, 6, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 5 hydrophobe", "1 7 hydrophobe", "1 8 hydrophobe", "5 1 2 3 4 6 hydrophobe" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }